(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C47H66N6O6 — CID 163686534

About (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 163686534) has the molecular formula C47H66N6O6 and a molecular weight of 811.08 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 163686534
• Molecular Formula: C47H66N6O6
• Molecular Weight: 811.08 g/mol
• Exact Mass: 810.50
• IUPAC Name: (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C=NC[C@@H]1ON(Cc2cccc(-c3cc(C(=O)N[C@@H](Cc4ccccc4)CN(C)C)cc(N(C)CCO)c3)c2OC)[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)[C@@H]1[C@H](C)O
• InChI: InChI=1S/C47H66N6O6/c1-29-39-24-35(47(39,3)4)25-40(29)50-46(57)43-42(30(2)55)41(26-48-5)59-53(43)27-32-16-13-17-38(44(32)58-9)33-21-34(23-37(22-33)52(8)18-19-54)45(56)49-36(28-51(6)7)20-31-14-11-10-12-15-31/h10-17,21-23,29-30,35-36,39-43,54-55H,5,18-20,24-28H2,1-4,6-9H3,(H,49,56)(H,50,57)/t29-,30-,35+,36-,39-,40-,41-,42+,43-/m0/s1
• InChIKey: JPIIQIZNQZCPIO-ZSHKLMLJSA-N
• XLogP: 5.06
• TPSA: 139.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.08
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 163686534) is (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C=NC[C@@H]1ON(Cc2cccc(-c3cc(C(=O)N[C@@H](Cc4ccccc4)CN(C)C)cc(N(C)CCO)c3)c2OC)[C@H](C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)[C@@H]1[C@H](C)O.

What is the InChIKey of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is JPIIQIZNQZCPIO-ZSHKLMLJSA-N. The full InChI is InChI=1S/C47H66N6O6/c1-29-39-24-35(47(39,3)4)25-40(29)50-46(57)43-42(30(2)55)41(26-48-5)59-53(43)27-32-16-13-17-38(44(32)58-9)33-21-34(23-37(22-33)52(8)18-19-54)45(56)49-36(28-51(6)7)20-31-14-11-10-12-15-31/h10-17,21-23,29-30,35-36,39-43,54-55H,5,18-20,24-28H2,1-4,6-9H3,(H,49,56)(H,50,57)/t29-,30-,35+,36-,39-,40-,41-,42+,43-/m0/s1.

What are the key properties of (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 811.08 g/mol, XLogP of 5.06, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamoyl]-5-[2-hydroxyethyl(methyl)amino]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-[(methylideneamino)methyl]-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 163686534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).